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The estimation of uncertainties associated with predictions from quantitative structure-activity relationship (QSAR) models can accelerate the drug discovery process by identifying promising experiments and allowing an efficient allocation…

Machine Learning · Computer Science 2025-02-07 Hannah Rosa Friesacher , Emma Svensson , Susanne Winiwarter , Lewis Mervin , Adam Arany , Ola Engkvist

Mathematical models are essential tools to study how the cardiovascular system maintains homeostasis. The utility of such models is limited by the accuracy of their predictions, which can be determined by uncertainty quantification (UQ). A…

Quantitative Methods · Quantitative Biology 2018-07-20 Andrew D. Marquis , Andrea Arnold , Caron Dean , Brian E. Carlson , Mette S. Olufsen

Effective and accurate diagnosis of diseases such as cancer, diabetes, and heart failure is crucial for timely medical intervention and improving patient survival rates. Machine learning has revolutionized diagnostic methods in recent years…

Machine Learning · Computer Science 2025-12-02 Antonio Tudisco , Deborah Volpe , Giovanna Turvani

Uncertainty quantification (UQ) in scientific machine learning (SciML) becomes increasingly critical as neural networks (NNs) are being widely adopted in addressing complex problems across various scientific disciplines. Representative…

Machine Learning · Computer Science 2023-11-21 Zongren Zou , Xuhui Meng , George Em Karniadakis

The burgeoning field of algorithms with predictions studies the problem of using possibly imperfect machine learning predictions to improve online algorithm performance. While nearly all existing algorithms in this framework make no…

Machine Learning · Computer Science 2024-06-05 Bo Sun , Jerry Huang , Nicolas Christianson , Mohammad Hajiesmaili , Adam Wierman , Raouf Boutaba

Uncertainty quantification (UQ) in natural language generation (NLG) tasks remains an open challenge, exacerbated by the closed-source nature of the latest large language models (LLMs). This study investigates applying conformal prediction…

Computation and Language · Computer Science 2024-11-19 Zhiyuan Wang , Jinhao Duan , Lu Cheng , Yue Zhang , Qingni Wang , Xiaoshuang Shi , Kaidi Xu , Hengtao Shen , Xiaofeng Zhu

Quantum machine learning (QML) is a promising paradigm for tackling computational problems that challenge classical AI. Yet, the inherent probabilistic behavior of quantum mechanics, device noise in NISQ hardware, and hybrid…

Quantum Physics · Physics 2025-11-05 Ferhat Ozgur Catak , Jungwon Seo , Umit Cali

Assessing classification confidence is critical for leveraging large language models (LLMs) in automated labeling tasks, especially in the sensitive domains presented by Computational Social Science (CSS) tasks. In this paper, we make three…

Human-Computer Interaction · Computer Science 2024-11-05 David Farr , Iain Cruickshank , Nico Manzonelli , Nicholas Clark , Kate Starbird , Jevin West

Artificial Intelligence (AI) holds the potential to dramatically improve patient care. However, it is not infallible, necessitating human-AI-collaboration to ensure safe implementation. One aspect of AI safety is the models' ability to…

Computer Vision and Pattern Recognition · Computer Science 2025-08-27 Anna M. Wundram , Christian F. Baumgartner

With the increased use of data-driven approaches and machine learning-based methods in material science, the importance of reliable uncertainty quantification (UQ) of the predicted variables for informed decision-making cannot be…

Machine Learning · Computer Science 2024-05-15 Longze Li , Jiang Chang , Aleksandar Vakanski , Yachun Wang , Tiankai Yao , Min Xian

With the digitization of health data, the growth of electronic health and medical records lowers barriers for using algorithmic techniques for data analysis. While classical machine learning techniques for health data approach…

Quantum Physics · Physics 2025-05-09 Riddhi S. Gupta , Carolyn E. Wood , Teyl Engstrom , Jason D. Pole , Sally Shrapnel

As large language models (LLMs) continue to evolve, understanding and quantifying the uncertainty in their predictions is critical for enhancing application credibility. However, the existing literature relevant to LLM uncertainty…

Computation and Language · Computer Science 2024-10-22 Hsiu-Yuan Huang , Yutong Yang , Zhaoxi Zhang , Sanwoo Lee , Yunfang Wu

Biopharmaceutical products, particularly monoclonal antibodies (mAbs), have gained prominence in the pharmaceutical market due to their high specificity and efficacy. As these products are projected to constitute a substantial portion of…

Quantitative Methods · Quantitative Biology 2024-09-05 Thanh Tung Khuat , Robert Bassett , Ellen Otte , Bogdan Gabrys

In system analysis and design optimization, multiple computational models are typically available to represent a given physical system. These models can be broadly classified as high-fidelity models, which provide highly accurate…

Machine Learning · Computer Science 2024-11-01 Ruda Zhang , Negin Alemazkoor

Assessing the quality of aleatoric uncertainty estimates from uncertainty quantification (UQ) deep learning methods is important in scientific contexts, where uncertainty is physically meaningful and important to characterize and interpret…

Machine Learning · Computer Science 2024-11-14 Rebecca Nevin , Aleksandra Ćiprijanović , Brian D. Nord

AI deployed in the real-world should be capable of autonomously adapting to novelties encountered after deployment. Yet, in the field of continual learning, the reliance on novelty and labeling oracles is commonplace albeit unrealistic.…

Machine Learning · Computer Science 2024-12-24 Amanda S. Rios , Ibrahima J. Ndiour , Parual Datta , Jaroslaw Sydir , Omesh Tickoo , Nilesh Ahuja

This work demonstrates the ability to produce readily interpretable statistical metrics for model fit, fixed effects covariance coefficients, and prediction confidence. Importantly, this work compares 4 suitable and commonly applied…

Machine Learning · Statistics 2022-11-30 Alex Treacher , Kevin Nguyen , Dylan Owens , Daniel Heitjan , Albert Montillo

Vision-Language Models (VLMs) with their multimodal capabilities have demonstrated remarkable success in almost all domains, including education, transportation, healthcare, energy, finance, law, and retail. Nevertheless, the utilization of…

Machine Learning · Computer Science 2026-03-05 Betul Yurdem , Ferhat Ozgur Catak , Murat Kuzlu , Mehmet Kemal Gullu

Understanding data and reaching valid conclusions are of paramount importance in the present era of big data. Machine learning and probability theory methods have widespread application for this purpose in different fields. One critically…

Uncertainty estimation is crucial for the reliability of safety-critical human and artificial intelligence (AI) interaction systems, particularly in the domain of healthcare engineering. However, a robust and general uncertainty measure for…

Computation and Language · Computer Science 2024-11-19 Zhiyuan Wang , Jinhao Duan , Chenxi Yuan , Qingyu Chen , Tianlong Chen , Yue Zhang , Ren Wang , Xiaoshuang Shi , Kaidi Xu
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